Detailed information for compound 500825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.846 | Formula: C35H48N4O2S
  • H donors: 1 H acceptors: 1 LogP: 6.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cc(C)cc(c1)c1[nH]c2c(c1CCN1CCC(CC1)N1CCOCC1)cc(s2)C(C(=O)N1C2CCC1CC2)(C)C
  • InChi: 1S/C35H48N4O2S/c1-23-19-24(2)21-25(20-23)32-29(11-14-37-12-9-26(10-13-37)38-15-17-41-18-16-38)30-22-31(42-33(30)36-32)35(3,4)34(40)39-27-5-6-28(39)8-7-27/h19-22,26-28,36H,5-18H2,1-4H3
  • InChiKey: SJGUSHZGMIQWAW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Gonadotropin-releasing hormone receptor Starlite/ChEMBL References
Homo sapiens gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 20.9 %
Echinococcus granulosus allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 284 aa 22.9 %
Loa Loa (eye worm) hypothetical protein Gonadotropin-releasing hormone receptor   327 aa 334 aa 21.6 %
Brugia malayi ORL1-like opioid receptor Gonadotropin-releasing hormone receptor   327 aa 293 aa 20.8 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 19.0 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 284 aa 19.4 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 292 aa 19.5 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Gonadotropin-releasing hormone receptor   327 aa 305 aa 24.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gonadotropin-releasing hormone receptor   327 aa 343 aa 21.6 %
Echinococcus granulosus tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 19.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 24.3 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Gonadotropin-releasing hormone receptor   327 aa 290 aa 19.7 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 271 aa 20.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gonadotropin-releasing hormone receptor   327 aa 272 aa 23.2 %
Echinococcus multilocularis allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 279 aa 23.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gonadotropin-releasing hormone receptor   327 aa 263 aa 23.2 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 20.8 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Gonadotropin-releasing hormone receptor   327 aa 273 aa 19.8 %
Echinococcus granulosus tm gpcr rhodopsin Gonadotropin-releasing hormone receptor   327 aa 299 aa 23.1 %
Schistosoma mansoni neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 24.0 %
Echinococcus multilocularis tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 20.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans malate synthase G 0.2478 1 1
Echinococcus granulosus carbonic anhydrase II 0.003 0.0083 1
Trichomonas vaginalis dihydrodipicolinate synthase, putative 0.0126 0.0471 0.5
Chlamydia trachomatis 4-hydroxy-tetrahydrodipicolinate synthase 0.0126 0.0471 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.003 0.0083 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0083 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0083 1
Loa Loa (eye worm) carbonic anhydrase 3 0.003 0.0083 1
Onchocerca volvulus 0.001 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.003 0.0083 0.5
Toxoplasma gondii dihydrodipicolinate synthase 0.0126 0.0471 1
Schistosoma mansoni carbonic anhydrase-related 0.003 0.0083 1
Echinococcus granulosus carbonic anhydrase 0.003 0.0083 1
Schistosoma mansoni carbonic anhydrase 0.003 0.0083 1
Schistosoma mansoni hypothetical protein 0.003 0.0083 1
Echinococcus multilocularis carbonic anhydrase 0.003 0.0083 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.003 0.0083 0.0185
Mycobacterium tuberculosis Malate synthase G GlcB 0.2478 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.003 0.0083 0.0185
Schistosoma mansoni carbonic anhydrase-related 0.003 0.0083 1
Schistosoma mansoni carbonic anhydrase-related 0.003 0.0083 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.003 0.0083 0.0185
Brugia malayi GnHR receptor homolog 0.1117 0.4485 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0 0.5
Leishmania major carbonic anhydrase-like protein 0.003 0.0083 0.5
Echinococcus multilocularis carbonic anhydrase II 0.003 0.0083 1
Echinococcus granulosus carbonic anhydrase 0.003 0.0083 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.003 0.0083 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.003 0.0083 0.0185
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.003 0.0083 0.0185
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.003 0.0083 0.5
Echinococcus granulosus carbonic anhydrase 0.003 0.0083 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.003 0.0083 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0083 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.003 0.0083 0.0185
Wolbachia endosymbiont of Brugia malayi dihydrodipicolinate synthase 0.0126 0.0471 0.5
Plasmodium falciparum carbonic anhydrase 0.003 0.0083 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.003 0.0083 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.003 0.0083 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.003 0.0083 0.0185
Echinococcus multilocularis carbonic anhydrase 0.003 0.0083 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.003 0.0083 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.006 uM.hr AUC in rat at 1 mg/kg, po ChEMBL. 17937987
IC50 (binding) = 51 nM Displacement of [125I]D-Trp from rat GnRH receptor ChEMBL. 17937987
IC50 (binding) = 51 nM Displacement of [125I]D-Trp from rat GnRH receptor ChEMBL. 17937987
IC50 (binding) = 178 nM Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells ChEMBL. 17937987
IC50 (binding) = 178 nM Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells ChEMBL. 17937987
IC50 (functional) = 191 nM Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pitutary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs ChEMBL. 17937987
IC50 (functional) = 191 nM Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pitutary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs ChEMBL. 17937987

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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